(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-ol

• ChemBase编号: 829239
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H22F3NO3/c1-15(2)10-21(9-8-16(15,23)11-24-3)14(22)12-6-4-5-7-13(12)17(18,19)20/h4-7,23H,8-11H2,1-3H3/t16-/m1/s1
• InChIKey: COASEPAWFAQGHM-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(trifluoromethyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3156145
• LogD (pH = 7.4): 2.3156145
• Log P: 2.3156147
• 摩尔折射率: 84.3202 cm^3
• 极化性: 31.47122 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.41
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4